[[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate

C12H11N3O4 — CID 119031095

IUPAC[[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate
SMILESCC(=O)O/N=C1/N=C(NOC(C)=O)c2ccccc21
InChIInChI=1S/C12H11N3O4/c1-7(16)18-14-11-9-5-3-4-6-10(9)12(13-11)15-19-8(2)17/h3-6H,1-2H3,(H,13,14,15)
InChIKeyMOMCWKMKAVQVPU-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.74
Rot. Bonds1

About [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate

[[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate (PubChem CID 119031095) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate.

Molecular Properties

Compound Name[[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate
PubChem CID119031095
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name[[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate
SMILESCC(=O)O/N=C1/N=C(NOC(C)=O)c2ccccc21
InChIInChI=1S/C12H11N3O4/c1-7(16)18-14-11-9-5-3-4-6-10(9)12(13-11)15-19-8(2)17/h3-6H,1-2H3,(H,13,14,15)
InChIKeyMOMCWKMKAVQVPU-UHFFFAOYSA-N
XLogP0.74
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate?
The IUPAC name of [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate (CID 119031095) is [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate.
What is the SMILES notation for [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate?
The canonical SMILES for [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate is CC(=O)O/N=C1/N=C(NOC(C)=O)c2ccccc21.
What is the InChIKey of [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate?
The InChIKey is MOMCWKMKAVQVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7(16)18-14-11-9-5-3-4-6-10(9)12(13-11)15-19-8(2)17/h3-6H,1-2H3,(H,13,14,15).
What are the key properties of [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate?
[[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate has a molecular weight of 261.24 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate is sourced from PubChem (CID 119031095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).